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Ab initio molecular computations were carried out on the HCO-Gly-Gly-Gly-NH 2 tripeptide at the RHF/6-311G(d,p) level of theory. The two terminal glycine moieties were kept in the β l conformations while the conformation of the central glycine was varied. All five minima of the central glycine residue were optimized and in addition to electronic energy (E), the key thermodynamic functions:...
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